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PmNd6Sm

Alexandria ALEX

Alex-ID: agm005779276 · Space group: Fmmm (#69)

Basic Information

Formula
PmNd6Sm
Alex-ID
agm005779276
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
280.66
ų
Cell a
8.9966
Å
Cell b
8.2304
Å
Cell c
6.3527
Å
α angle
74.95
°
β angle
62.06
°
γ angle
42.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd6Sm
Pm
1.00 · 12.5%
Nd
6.00 · 75.0%
Sm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
0.0179
eV/atom
Corrected total energy
-37.9655
eV
Raw total energy
-37.9655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
14.5663
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_839_spg69

Decomposition

PmNd3Sm4 Pm2Nd Nd

Computed at

2023-07-30 14:01:29.073492

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005779276).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005779276
data_agm005779276
_cell_length_a     8.99661
_cell_length_b     8.23036
_cell_length_c     6.35268
_cell_angle_alpha  74.94793
_cell_angle_beta   62.06033
_cell_angle_gamma  42.99173
_cell_volume       280.66292
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.62440 0.62440 0.87560 1.00000
  Nd2 Nd 0.87560 0.87560 0.62440 1.00000
  Nd3 Nd 0.25009 0.25009 0.74991 1.00000
  Nd4 Nd 0.12440 0.12440 0.37560 1.00000
  Nd5 Nd 0.37560 0.37560 0.12440 1.00000
  Nd6 Nd 0.74991 0.74991 0.25009 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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